HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P21/c (14) | 6.473 | 8.156 | 27.511 | 90.00 | 90.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.370 | 7.901 | 27.400 | 90.00 | 90.06 | 90.00 | -1000.646 eV | 0.86% | Download CIF |
| MACE-OFF | P21/c (14) | 6.513 | 7.982 | 27.027 | 90.00 | 90.69 | 90.00 | -118047.526 kJ/mol | 0.81% | Download CIF |
| UMA Best | P21/c (14) | 6.478 | 8.161 | 27.524 | 90.00 | 90.13 | 90.00 | -996.526 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.428 | 7.825 | 27.051 | 90.00 | 90.02 | 90.00 | -1000.565 eV | 1.08% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.969 | 8.476 | 27.423 | 90.00 | 91.13 | 90.00 | -118046.820 kJ/mol | 2.10% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.065 | 8.648 | 28.249 | 90.00 | 90.94 | 90.00 | -995.942 eV | 2.58% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.